2,4,4-trichlorobut-1-ene

C4H5Cl3 — CID 102586407

IUPAC2,4,4-trichlorobut-1-ene
SMILESC=C(Cl)CC(Cl)Cl
InChIInChI=1S/C4H5Cl3/c1-3(5)2-4(6)7/h4H,1-2H2
InChIKeyIVVRKLITFVDAJY-UHFFFAOYSA-N
MW159.44 g/mol
LogP2.93
Rot. Bonds2

About 2,4,4-trichlorobut-1-ene

2,4,4-trichlorobut-1-ene (PubChem CID 102586407) has the molecular formula C4H5Cl3 and a molecular weight of 159.44 g/mol. Its IUPAC name is 2,4,4-trichlorobut-1-ene.

Molecular Properties

Compound Name2,4,4-trichlorobut-1-ene
PubChem CID102586407
Molecular FormulaC4H5Cl3
Molecular Weight159.44 g/mol
Exact Mass157.95
IUPAC Name2,4,4-trichlorobut-1-ene
SMILESC=C(Cl)CC(Cl)Cl
InChIInChI=1S/C4H5Cl3/c1-3(5)2-4(6)7/h4H,1-2H2
InChIKeyIVVRKLITFVDAJY-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trichlorobut-1-ene?
The IUPAC name of 2,4,4-trichlorobut-1-ene (CID 102586407) is 2,4,4-trichlorobut-1-ene.
What is the SMILES notation for 2,4,4-trichlorobut-1-ene?
The canonical SMILES for 2,4,4-trichlorobut-1-ene is C=C(Cl)CC(Cl)Cl.
What is the InChIKey of 2,4,4-trichlorobut-1-ene?
The InChIKey is IVVRKLITFVDAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3/c1-3(5)2-4(6)7/h4H,1-2H2.
What are the key properties of 2,4,4-trichlorobut-1-ene?
2,4,4-trichlorobut-1-ene has a molecular weight of 159.44 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trichlorobut-1-ene is sourced from PubChem (CID 102586407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).